CID 476352

(2s)-5-amino-2-[[2-[[2-[[(1s)-4-amino-1-carboxy-4-oxo-butyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C24H26N4O8S2
SMILES
C1=CC=C(C(=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)O)SSC2=CC=CC=C2C(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C24H26N4O8S2/c25-19(29)11-9-15(23(33)34)27-21(31)13-5-1-3-7-17(13)37-38-18-8-4-2-6-14(18)22(32)28-16(24(35)36)10-12-20(26)30/h1-8,15-16H,9-12H2,(H2,25,29)(H2,26,30)(H,27,31)(H,28,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1
InChIKey
OMTCVEPLTPOBFM-HOTGVXAUSA-N
Compound name
(2S)-5-amino-2-[[2-[[2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.1192 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.12648 224.3
[M+Na]+ 585.10842 219.3
[M-H]- 561.11192 223.3
[M+NH4]+ 580.15302 223.3
[M+K]+ 601.08236 216.4
[M+H-H2O]+ 545.11646 214.2
[M+HCOO]- 607.11740 227.9
[M+CH3COO]- 621.13305 255.9
[M+Na-2H]- 583.09387 218.4
[M]+ 562.11865 223.6
[M]- 562.11975 223.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.